6-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxyhexanoic acid

C18H18F3N3O3 — CID 10809849

IUPAC6-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxyhexanoic acid
SMILESO=C(O)CCCCCO/N=C(\c1cccc(C(F)(F)F)c1)c1cccnn1
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)14-7-4-6-13(12-14)17(15-8-5-10-22-23-15)24-27-11-3-1-2-9-16(25)26/h4-8,10,12H,1-3,9,11H2,(H,25,26)/b24-17+
InChIKeyTWMMLIDYAWSALX-JJIBRWJFSA-N
MW381.35 g/mol
LogP3.91
Rot. Bonds9

About 6-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxyhexanoic acid

6-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxyhexanoic acid (PubChem CID 10809849) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 6-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxyhexanoic acid.

Molecular Properties

Compound Name6-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxyhexanoic acid
PubChem CID10809849
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name6-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxyhexanoic acid
SMILESO=C(O)CCCCCO/N=C(\c1cccc(C(F)(F)F)c1)c1cccnn1
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)14-7-4-6-13(12-14)17(15-8-5-10-22-23-15)24-27-11-3-1-2-9-16(25)26/h4-8,10,12H,1-3,9,11H2,(H,25,26)/b24-17+
InChIKeyTWMMLIDYAWSALX-JJIBRWJFSA-N
XLogP3.91
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxyhexanoic acid?
The IUPAC name of 6-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxyhexanoic acid (CID 10809849) is 6-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxyhexanoic acid.
What is the SMILES notation for 6-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxyhexanoic acid?
The canonical SMILES for 6-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxyhexanoic acid is O=C(O)CCCCCO/N=C(\c1cccc(C(F)(F)F)c1)c1cccnn1.
What is the InChIKey of 6-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxyhexanoic acid?
The InChIKey is TWMMLIDYAWSALX-JJIBRWJFSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c19-18(20,21)14-7-4-6-13(12-14)17(15-8-5-10-22-23-15)24-27-11-3-1-2-9-16(25)26/h4-8,10,12H,1-3,9,11H2,(H,25,26)/b24-17+.
What are the key properties of 6-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxyhexanoic acid?
6-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxyhexanoic acid has a molecular weight of 381.35 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxyhexanoic acid is sourced from PubChem (CID 10809849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).